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A CASSCF geometry optimization

We start by a simple geometry optimization of a water molecule using a Complete Active Space (CAS) wave function, where we use C$_{2v}$ symmetry keeping the 1s orbital on oxygen inactive and distributing the valence electrons into 8 orbitals. At the starting geometry we evaluate the nuclear magnetic shielding constants and the magnetizability of the water molecule, and at the optimized geometry we perform a vibrational analysis and calculate the IR intensities (related to the dipole gradient). The input file for such a calculation will look like:

**DALTON INPUT Must start all input files
.OPTIMIZE Request geometry optimization
***WAVE FUNCTIONS Wave function input
.HF We start with HF
.MP2 Then MP2 (starting orb. for MCSCF)
.MCSCF Request an MCSCF
**SCF INPUT HF input
.DOUBLY OCCUPIED
3 1 1 0
**CONFIGURATION INPUT Input of active space
.SYMMETRY Wave function symmetry
1
.SPIN MULTIPLICITY
1 Singlet
.INACTIVE Doubly occupied orbitals
1 0 0 0 1s on oxygen
.CAS SPACE
4 2 2 0
.ELECTRONS Number of electrons to correlate
8 The valence electrons
***START Input for start geometry
.SHIELD Nuclear shieldings
.MAGNET Magnetizability
***PROPERTIES Input for optimized geometry
.DIPGRA Dipole gradient
.VIBANA Vibrational analysis
***END OF DALTON INPUT


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Next: A RASSCF calculation of Up: The DALTON.INP file Previous: The DALTON.INP file   Contents   Index
Dalton Manual - Release 1.2.1